N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide

C17H14BrF4N3O4 — CID 27037215

IUPACN'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H14BrF4N3O4/c1-25-8-10(18)6-12(25)15(27)24-23-14(26)5-3-9-2-4-11(28-16(19)20)7-13(9)29-17(21)22/h2-8,16-17H,1H3,(H,23,26)(H,24,27)/b5-3+
InChIKeyHLFQRFVYWZKWTA-HWKANZROSA-N
MW480.21 g/mol
LogP3.46
Rot. Bonds7

About N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide

N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide (PubChem CID 27037215) has the molecular formula C17H14BrF4N3O4 and a molecular weight of 480.21 g/mol. Its IUPAC name is N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide
PubChem CID27037215
Molecular FormulaC17H14BrF4N3O4
Molecular Weight480.21 g/mol
Exact Mass479.01
IUPAC NameN'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H14BrF4N3O4/c1-25-8-10(18)6-12(25)15(27)24-23-14(26)5-3-9-2-4-11(28-16(19)20)7-13(9)29-17(21)22/h2-8,16-17H,1H3,(H,23,26)(H,24,27)/b5-3+
InChIKeyHLFQRFVYWZKWTA-HWKANZROSA-N
XLogP3.46
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.21
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
CID 30856096
4-bromo-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
CID 27037298
4-bromo-N'-[2-(difluoromethoxy)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 31293480
4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24532975
4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide
CID 27036806
4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
CID 27036807
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480899
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 30847487
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
CID 41359971
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9105021

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide (CID 27037215) is N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide?
The InChIKey is HLFQRFVYWZKWTA-HWKANZROSA-N. The full InChI is InChI=1S/C17H14BrF4N3O4/c1-25-8-10(18)6-12(25)15(27)24-23-14(26)5-3-9-2-4-11(28-16(19)20)7-13(9)29-17(21)22/h2-8,16-17H,1H3,(H,23,26)(H,24,27)/b5-3+.
What are the key properties of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide?
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide has a molecular weight of 480.21 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 27037215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).